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Home> Hot Product Listed 4   > 4-(TRIFLUOROMETHYL)-6-(4-FLUOROPHENYL)-1,2-DIHYDRO-2-OXOPYRIDINE-3-CARBONITRILE
79-57-2 structure

4-(TRIFLUOROMETHYL)-6-(4-FLUOROPHENYL)-1,2-DIHYDRO-2-OXOPYRIDINE-3-CARBONITRILE

CAS No.:79-57-2
Molecular Weight:460.43396
Molecular Formula:C16H14FN3 (isomer)
Names and Identifiers
Synonyms

2T-0865 6-(4-fluorophenyl)-1,2-dihydro-2-oxo-4-(trifluoromethyl)-3-pyridinecarbonitrile 6-(4-fluorophenyl)-2-hydroxy-4-(trifluoromethyl)nicotinonitrile 6-(4-fluorophenyl)-2-hydroxy-4-(trifluoromethyl)pyridine-3-carbonitrile 6-(4-fluorophenyl)-2-oxo-4-(trifluoromethyl)-1,2-dihydropyridine-3-carbonitrile 6-(4-fluorophenyl)-2-oxo-4-(trifluoromethyl)-1h-pyridine-3-carbonitrile AC1LSX3G AK297817 AKOS005086743 AKOS017344383 CHEBI:120047 CHEMBL1413543 HMS2651K07 mfcd03934050 MLS000736345 MOLPORT-002-863-759 smr000338295 ZINC4002943

Inchi
InChI=1/C22H24N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,12-14,17,25,27-29,32-33H,1-3H3,(H2,23,31)/t12-,13-,14+,17+,21-,22+/m1/s1
Canonical Smiles
CC1(C2C(C3C(C(=O)C(=C(N)O)C(=O)C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)N(C)C)O)O
Isomers Smiles
C[C@@]1([C@H]2[C@@H]([C@H]3[C@@H](C(=O)/C(=C(\N)/O)/C(=O)[C@]3(C(=O)C2=C
(C4=C1C=CC=C4O)O)O)N(C)C)O)O
Properties
Melting Point
183℃
Refractive Index
1.749
Alpha
-223 o (C=1 0.03N HCL)
Safety and Handling
Risk Statements
R36;R63
Safety Statements
S26;S36/37/39
Reach Info
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Acute toxicity - Dermal, Category 4

Acute toxicity - Inhalation, Category 4

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

H312 Harmful in contact with skin

H332 Harmful if inhaled

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

P261 Avoid breathing dust/fume/gas/mist/vapours/spray.

P271 Use only outdoors or in a well-ventilated area.

Response

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell.

P330 Rinse mouth.

P302+P352 IF ON SKIN: Wash with plenty of water/...

P312 Call a POISON CENTER/doctor/\u2026if you feel unwell.

P321 Specific treatment (see ... on this label).

P362+P364 Take off contaminated clothing and wash it before reuse.

P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing.

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:460.43396g/mol
  • Molecular Formula:C16H14FN3
  • XLogP3-AA:_0.9
  • Exact Mass:460.14818
  • Monoisotopic Mass:460.14818
  • Complexity:1000
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:7
  • Hydrogen Bond Acceptor Count:11
  • Topological Polar Surface Area:202
  • Heavy Atom Count:33
  • Defined Atom Stereocenter Count:6
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:1
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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Recommended Suppliers
  • Tel:86-717-4128488
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  • Tel:86-571-88938639
  • Fax:86-571-88938652
  • Tel:86-571-85829152
  • Fax:86-571-85829153
  • Tel:0086-27-59207850
  • Fax:0086-27-59524646
  • Tel:+86-0592-5567629
  • Fax:+86-0592-5567629
  • Tel:86-27-13407111142
  • Fax:86-27-13407111142
  • Tel:86-25-83697070
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  • Tel:86-571-87396430
  • Fax:86-571-87396431
  • Tel:86-188-74586545
  • Fax:86-27-83214668
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